3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one

C18H23N2O3+ — CID 13145309

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
SMILESCOc1ccc(Cc2c(=O)c3c([nH][n+]2C)CCCC3)cc1OC
InChIInChI=1S/C18H22N2O3/c1-20-15(18(21)13-6-4-5-7-14(13)19-20)10-12-8-9-16(22-2)17(11-12)23-3/h8-9,11H,4-7,10H2,1-3H3/p+1
InChIKeyNWJFGQQOJQIXHT-UHFFFAOYSA-O
MW315.39 g/mol
LogP1.69
Rot. Bonds4

About 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one

3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one (PubChem CID 13145309) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
PubChem CID13145309
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one
SMILESCOc1ccc(Cc2c(=O)c3c([nH][n+]2C)CCCC3)cc1OC
InChIInChI=1S/C18H22N2O3/c1-20-15(18(21)13-6-4-5-7-14(13)19-20)10-12-8-9-16(22-2)17(11-12)23-3/h8-9,11H,4-7,10H2,1-3H3/p+1
InChIKeyNWJFGQQOJQIXHT-UHFFFAOYSA-O
XLogP1.69
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one (CID 13145309) is 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one is COc1ccc(Cc2c(=O)c3c([nH][n+]2C)CCCC3)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
The InChIKey is NWJFGQQOJQIXHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-20-15(18(21)13-6-4-5-7-14(13)19-20)10-12-8-9-16(22-2)17(11-12)23-3/h8-9,11H,4-7,10H2,1-3H3/p+1.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one?
3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one has a molecular weight of 315.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-1H-cinnolin-2-ium-4-one is sourced from PubChem (CID 13145309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).